ChemSpider 2D Image | 2-(1,3-Dihydro-2H-benzimidazol-2-ylidene)-4-(4-methoxyphenyl)-3-oxobutanenitrile | C18H15N3O2

2-(1,3-Dihydro-2H-benzimidazol-2-ylidene)-4-(4-methoxyphenyl)-3-oxobutanenitrile

  • Molecular FormulaC18H15N3O2
  • Average mass305.331 Da
  • Monoisotopic mass305.116425 Da
  • ChemSpider ID4504508

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(1,3-Dihydro-2H-benzimidazol-2-yliden)-4-(4-methoxyphenyl)-3-oxobutannitril [German] [ACD/IUPAC Name]
2-(1,3-Dihydro-2H-benzimidazol-2-ylidene)-4-(4-methoxyphenyl)-3-oxobutanenitrile [ACD/IUPAC Name]
2-(1,3-Dihydro-2H-benzimidazol-2-ylidène)-4-(4-méthoxyphényl)-3-oxobutanenitrile [French] [ACD/IUPAC Name]
Benzenebutanenitrile, α-(1,3-dihydro-2H-benzimidazol-2-ylidene)-4-methoxy-β-oxo- [ACD/Index Name]
2-(1,3-dihydrobenzimidazol-2-ylidene)-4-(4-methoxyphenyl)-3-oxobutanenitrile
2-(1,3-Dihydro-benzoimidazol-2-ylidene)-4-(4-methoxy-phenyl)-3-oxo-butyronitrile
2-(3-hydrobenzimidazol-2-ylidene)-4-(4-methoxyphenyl)-3-oxobutanenitrile
325817-82-1 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01816576 [DBID]
BIM-0043936.P001 [DBID]
CBMicro_044046 [DBID]
ZINC00226462 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 474.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 241.0±28.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 85.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.55
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.48
    ACD/KOC (pH 5.5): 456.83
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.48
    ACD/KOC (pH 7.4): 456.83
    Polar Surface Area: 74 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 244.2±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.54E-010  (Modified Grain method)
    Subcooled liquid VP: 6.23E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.791
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.35 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.085E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -12.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6351
   Biowin2 (Non-Linear Model)     :   0.8671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0167  (months      )
   Biowin4 (Primary Survey Model) :   3.1116  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1165
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8982
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.31E-006 Pa (6.23E-008 mm Hg)
  Log Koa (Koawin est  ): 16.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  8.89E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.3188 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.242 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  878.8
      Log Koc:  2.944 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.318 (BCF = 207.9)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.82E+011  hours   (7.585E+009 days)
    Half-Life from Model Lake : 1.986E+012  hours   (8.275E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.36e-007       2.48         1000       
   Water     8.59            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.12            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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